mycoreobjectrosdok_disshab_0000003665rosdok_disshab_0000003665rosdokdisshabrosdok_derivate_00002296322026-09-16T08:38:22.364Z2026-09-16T07:40:29.685ZMCRJANITOReditorFGpublished1rosdok_derivate_0000229632truetruederivate_types:fulltextVolltextfulltextwf_edit_epub wf_register_epubstate:publishedstate:publishedveröffentlichtpublishedrosdok_id000057941984175440Oau2026-09-162026-09-16T07:48:59ZrdaConverted from PICA to MODS using Pica2MODS XSLT Transformer 2.14-SNAPSHOT [SCM: "" "" ""] with mode 'DEFAULT'.DissertationHochschulschriftMixture of methane and hydrogen under planetary conditionsThis thesis examines the thermodynamic and electronic properties of methane (CH4) - hydrogen (H2) mixtures under high pressure and temperature conditions relevant to Uranus- and Neptune-like planets. Density functional theory molecular dynamics (DFT-MD) simulations are employed to analyze the equation of state, structural changes, the influence of varying hydrogen concentrations, and to evaluate the validity of the linear mixing approximation. Furthermore, to mitigate the computational limitations of DFT-MD, a novel approach combining stochastic-DFT (sDFT) with Langevin dynamics is introduced.ArghaRoy1997 -VerfasserInaut14195871610009-0006-4798-650XRonaldRedmer1958 -AkademischeR BetreuerIndgs136161324Universität RostockAndreasHermannAkademischeR BetreuerIndgsUniversity of Edinburgh38329-6Universität Rostock1419 - 19761990 -Grad-verleihende Institutiondgg2147083-2Universität Rostock. Mathematisch-Naturwissenschaftliche FakultätGrad-verleihende Institutiondgghttps://purl.uni-rostock.de/rosdok/id00005794urn:nbn:de:gbv:28-rosdok_id00005794-010.18453/rosdok_id00005794530 PhysikMathematisch-Naturwissenschaftliche FakultätCC BY 4.0Nutzungsrechte erteiltLizenz Metadaten: CC0frei zugänglich (Open Access)en1 Online-Ressource (verschiedene Seitenzählungen)2025October 15, 2025Universität RostockRostockmonographic20262026Universitätsbibliothek RostockRostock2026Universitätsbibliothek Rostockhttps://purl.uni-rostock.de/rosdok/id00005794Enthält ZeitschriftenartikelRonald Redmer (Universität Rostock) ; Andreas Hermann (University of Edinburgh)[{"name":"Redmer, Ronald","affil":"Universität Rostock"},{"name":"Hermann, Andreas","affil":"University of Edinburgh"}]Dissertation, Universität Rostock, 2026, Kumulative Dissertationvorgelegt von Argha Jyoti RoyRedmer, RonaldUniversität RostockHermann, AndreasUniversity of Edinburghdoctype:epubdoctype:epubDokumenttypDocument typedoctype:epub.dissertationdoctype:epub.dissertationDissertationdoctoral thesisdiniPublType:doctoralThesis diniPublType2022:PhDThesis XMetaDissPlusThesisLevel:thesis.doctoralinfo:eu-repo/semantics/doctoralThesisdocumentnatureOfContent:ppn_105825778natureOfContent:ppn_105825778HochschulschriftdiniPublType2022:DoctoralThesisdiniPublType2022:DoctoralThesisDissertation oder HabilitationDoctoral thesisDRIVERdiniPublType2022:PhDThesisdiniPublType2022:PhDThesisDissertationPhD thesisKDSF (Pu34)XMetaDissPlusThesisLevel:thesis.doctoralXMetaDissPlusThesisLevel:thesis.doctoralDoktorarbeitdoctoral thesisSDNB:530SDNB:530530 Physik530 Physicsinstitution:unirostockinstitution:unirostockUniversität RostockUniversity of RostockUniversität RostockUniversität RostockUni.Rostockhttp://d-nb.info/gnd/38329-6institution:unirostock.mnfinstitution:unirostock.mnfMathematisch-Naturwissenschaftliche FakultätFaculty of Mathematics and Natural SciencesUniversität Rostock. Mathematisch-Naturwissenschaftliche FakultätMathematisch-Natur-<br />wissenschaftliche FakultätUni.Rostock.Fakultaet.MNFhttp://d-nb.info/gnd/2147083-2licenseinfo:worklicenseinfo:workWerkworklicenseinfo:work.cclicenselicenseinfo:work.cclicenseCC-LizenzCC-licenselicenseinfo:work.cclicense.cc-bylicenseinfo:work.cclicense.cc-byCC BYCC BYlicenseinfo:work.cclicense.cc-by.v40licenseinfo:work.cclicense.cc-by.v40CC BY 4.0CC BY 4.0/creativecommons/l/by/4.0/88x31.png[DE-28]Namensnennung 4.0 International$cCC BY 4.0$gCreative Commons$uhttps://creativecommons.org/licenses/by/4.0/https://creativecommons.org/licenses/by/4.0/https://creativecommons.org/licenses/by/4.0/licenseinfo:depositlicenseinfo:depositVeröffentlichungsgenehmigungpermission to storelicenseinfo:deposit.rightsgrantedlicenseinfo:deposit.rightsgrantedNutzungsrechte erteiltrights grantedlicenseinfo:metadatalicenseinfo:metadataLizenzen für Metadatenlicenseinfo:metadata.cc0licenseinfo:metadata.cc0Lizenz Metadaten: CC0license metadata: CC0/creativecommons/p/zero/1.0/88x31.pnghttps://creativecommons.org/publicdomain/zero/1.0/accesscondition:openaccessaccesscondition:openaccessfrei zugänglich (Open Access)open accesshttp://purl.org/coar/access_right/c_abf2OAfreeinfo:eu-repo/semantics/openAccess[DE-28]Open Access$gControlled Vocabulary for Access Rights$uhttp://purl.org/coar/access_right/c_abf2rfc5646:enrfc5646:enEnglischEnglishengengMixture of methane and hydrogen under planetary conditionsMixture of methane and hydrogen under planetary conditionsgnd:1419587161orcid:0009-0006-4798-650Xgnd:136161324gnd:38329-6gnd:2147083-2gnd:1419587161orcid:0009-0006-4798-650Xgnd:136161324gnd:38329-6gnd:2147083-2rosdok_disshab_0000003665-d3514304e52gnd:1419587161orcid:0009-0006-4798-650XArgha RoyArgha Royrosdok_disshab_0000003665-d3514304e68gnd:136161324Ronald RedmerRonald Redmerrosdok_disshab_0000003665-d3514304e83Andreas HermannAndreas Hermannrosdok_disshab_0000003665-d3514304e94gnd:38329-6Universität RostockUniversität Rostockrosdok_disshab_0000003665-d3514304e108gnd:2147083-2Universität Rostock. Mathematisch-Naturwissenschaftliche FakultätUniversität Rostock. Mathematisch-Naturwissenschaftliche FakultätArgha RoyRonald RedmerAndreas HermannUniversität RostockUniversität Rostock. Mathematisch-Naturwissenschaftliche FakultätArgha RoyRonald RedmerAndreas HermannUniversität RostockUniversität Rostock. Mathematisch-Naturwissenschaftliche FakultätArgha RoyRostockUniversität Rostockepub.dissertationhttps://purl.uni-rostock.de/rosdok/id00005794urn:nbn:de:gbv:28-rosdok_id00005794-010.18453/rosdok_id00005794This thesis examines the thermodynamic and electronic properties of methane (CH4) - hydrogen (H2) mixtures under high pressure and temperature conditions relevant to Uranus- and Neptune-like planets. Density functional theory molecular dynamics (DFT-MD) simulations are employed to analyze the equation of state, structural changes, the influence of varying hydrogen concentrations, and to evaluate the validity of the linear mixing approximation. Furthermore, to mitigate the computational limitations of DFT-MD, a novel approach combining stochastic-DFT (sDFT) with Langevin dynamics is introduced.20252025Enthält ZeitschriftenartikelRonald Redmer (Universität Rostock) ; Andreas Hermann (University of Edinburgh)[{"name":"Redmer, Ronald","affil":"Universität Rostock"},{"name":"Hermann, Andreas","affil":"University of Edinburgh"}]Dissertation, Universität Rostock, 2026, Kumulative Dissertationvorgelegt von Argha Jyoti Royepub.dissertation1 Roy_Dissertation_2026.pdf 52701826 3e1893ca83a08a35ff4d7d7d97d0f56f rosdok_id000057941984175440Oau2026-09-162026-09-16T07:48:59ZrdaConverted from PICA to MODS using Pica2MODS XSLT Transformer 2.14-SNAPSHOT [SCM: "" "" ""] with mode 'DEFAULT'.DissertationHochschulschriftMixture of methane and hydrogen under planetary conditionsThis thesis examines the thermodynamic and electronic properties of methane (CH4) - hydrogen (H2) mixtures under high pressure and temperature conditions relevant to Uranus- and Neptune-like planets. Density functional theory molecular dynamics (DFT-MD) simulations are employed to analyze the equation of state, structural changes, the influence of varying hydrogen concentrations, and to evaluate the validity of the linear mixing approximation. Furthermore, to mitigate the computational limitations of DFT-MD, a novel approach combining stochastic-DFT (sDFT) with Langevin dynamics is introduced.ArghaRoy1997 -VerfasserInaut14195871610009-0006-4798-650XRonaldRedmer1958 -AkademischeR BetreuerIndgs136161324Universität RostockAndreasHermannAkademischeR BetreuerIndgsUniversity of Edinburgh38329-6Universität Rostock1419 - 19761990 -Grad-verleihende Institutiondgg2147083-2Universität Rostock. Mathematisch-Naturwissenschaftliche FakultätGrad-verleihende Institutiondgghttps://purl.uni-rostock.de/rosdok/id00005794urn:nbn:de:gbv:28-rosdok_id00005794-010.18453/rosdok_id00005794530 PhysikMathematisch-Naturwissenschaftliche FakultätCC BY 4.0Nutzungsrechte erteiltLizenz Metadaten: CC0frei zugänglich (Open Access)en1 Online-Ressource (verschiedene Seitenzählungen)2025October 15, 2025Universität RostockRostockmonographic20262026Universitätsbibliothek RostockRostock2026Universitätsbibliothek Rostockhttps://purl.uni-rostock.de/rosdok/id00005794Enthält ZeitschriftenartikelRonald Redmer (Universität Rostock) ; Andreas Hermann (University of Edinburgh)[{"name":"Redmer, Ronald","affil":"Universität Rostock"},{"name":"Hermann, Andreas","affil":"University of Edinburgh"}]Dissertation, Universität Rostock, 2026, Kumulative Dissertationvorgelegt von Argha Jyoti Roy Redmer, Ronald Universität Rostock Hermann, Andreas University of Edinburgh 2026-09-16T07:40:29.685Z 2026-09-16T08:38:22.364Z 2026-09-26T08:38:22.378Z editorFG {"identifier":"rosdok/id00005794","type":"local_id","additional":"","service":"MCRLocalID","created":"2026-09-16T07:40:30.972Z"} {"identifier":"urn:nbn:de:gbv:28-rosdok_id00005794-0","type":"dnbUrn","additional":"","service":"RosDokURN","created":"2026-09-16T07:40:31.025Z"} {"identifier":"https://purl.uni-rostock.de/rosdok/id00005794","type":"purl","additional":"","service":"RosDokPURL","created":"2026-09-16T07:40:31.040Z","registrationStarted":"2026-09-16T08:38:20.915Z"} {"identifier":"10.18453/rosdok_id00005794","type":"doi","additional":"","service":"RosDokDOI","created":"2026-09-16T07:40:31.052Z","registrationStarted":"2026-09-16T08:38:20.497Z","registered":"2026-09-16T08:38:22.361Z"} MCRJANITORfulltextfile/rosdok_disshab_0000003665/rosdok_derivate_0000229632/Roy_Dissertation_2026.pdfMixture of methane and hydrogen under planetary conditionsMixture of methane and hydrogen under planetary conditionsgnd:1419587161orcid:0009-0006-4798-650Xgnd:136161324gnd:38329-6gnd:2147083-2gnd:1419587161orcid:0009-0006-4798-650Xgnd:136161324gnd:38329-6gnd:2147083-2rosdok_disshab_0000003665-d3514304e52gnd:1419587161orcid:0009-0006-4798-650XArgha RoyArgha Royrosdok_disshab_0000003665-d3514304e68gnd:136161324Ronald RedmerRonald Redmerrosdok_disshab_0000003665-d3514304e83Andreas HermannAndreas Hermannrosdok_disshab_0000003665-d3514304e94gnd:38329-6Universität RostockUniversität Rostockrosdok_disshab_0000003665-d3514304e108gnd:2147083-2Universität Rostock. Mathematisch-Naturwissenschaftliche FakultätUniversität Rostock. Mathematisch-Naturwissenschaftliche FakultätArgha RoyRonald RedmerAndreas HermannUniversität RostockUniversität Rostock. Mathematisch-Naturwissenschaftliche FakultätArgha RoyRonald RedmerAndreas HermannUniversität RostockUniversität Rostock. Mathematisch-Naturwissenschaftliche FakultätArgha RoyRostockUniversität Rostockepub.dissertationhttps://purl.uni-rostock.de/rosdok/id00005794urn:nbn:de:gbv:28-rosdok_id00005794-010.18453/rosdok_id00005794This thesis examines the thermodynamic and electronic properties of methane (CH4) - hydrogen (H2) mixtures under high pressure and temperature conditions relevant to Uranus- and Neptune-like planets. Density functional theory molecular dynamics (DFT-MD) simulations are employed to analyze the equation of state, structural changes, the influence of varying hydrogen concentrations, and to evaluate the validity of the linear mixing approximation. Furthermore, to mitigate the computational limitations of DFT-MD, a novel approach combining stochastic-DFT (sDFT) with Langevin dynamics is introduced.20252025Enthält ZeitschriftenartikelRonald Redmer (Universität Rostock) ; Andreas Hermann (University of Edinburgh)[{"name":"Redmer, Ronald","affil":"Universität Rostock"},{"name":"Hermann, Andreas","affil":"University of Edinburgh"}]Dissertation, Universität Rostock, 2026, Kumulative Dissertationvorgelegt von Argha Jyoti Roy[xslt]Saxonrosdok_id00005794https://purl.uni-rostock.de/rosdok/id00005794198417544010.18453/rosdok_id00005794urn:nbn:de:gbv:28-rosdok_id00005794-0Argha RoyRoy ArghaMixture of methane and hydrogen under planetary conditionsDissertationdoctoral thesisUniversität Rostock, October 15, 2025This thesis examines the thermodynamic and electronic properties of methane (CH4) - hydrogen (H2) mixtures under high pressure and temperature conditions relevant to Uranus- and Neptune-like planets. Density functional theory molecular dynamics (DFT-MD) simulations are employed to analyze the…Argha RoyMixture of methane and hydrogen under planetary conditionsUniversitätsbibliothek Rostockhttps://purl.uni-rostock.de/rosdok/id00005794ArghaRoy1997 -VerfasserInaut14195871610009-0006-4798-650XRonaldRedmer1958 -AkademischeR BetreuerIndgs136161324Universität RostockAndreasHermannAkademischeR BetreuerIndgsUniversity of Edinburgh38329-6Universität Rostock1419 - 19761990 -Grad-verleihende Institutiondgg2147083-2Universität Rostock. Mathematisch-Naturwissenschaftliche FakultätGrad-verleihende Institutiondgg[purl]https://purl.uni-rostock.de/rosdok/id00005794[urn]urn:nbn:de:gbv:28-rosdok_id00005794-0[doi]10.18453/rosdok_id00005794open_access20252025epoch:21th_centuryrfc5646:endoctype:epub.dissertationaccesscondition:openaccessSDNB:530institution:unirostock.mnfstate:published